Publicações associadas

Assessing Oxygen Vacancies in Bismuth Oxide through EELS Measurements and DFT Simulations

Pioneering electron energy loss spectroscopy (EELS) measurements of α-Bi2O3 are performed on three samples obtained through different synthesis methods. Experimental low-loss and core-loss EELS spectra are acquired. By combining them with detailed structural characterization and Density Functional Theory (DFT) simulations, we are able to detect and evaluate the presence of oxygen vacancies in the samples. This type of information has not been accessed previously from EELS data in bismuth oxide, because high-resolution EELS spectra or how vacancies reflect in Bi2O3 spectra were unreported. This novel measurement is further validated through comparison with photoluminescence data. Therefore, the technique has the ability to probe oxygen vacancies in Bi2O3 at an unprecedented resolution, which might allow solving material science and technological issues related to this material.

Fuente de la publicación: 
  • Assessing Oxygen Vacancies in Bismuth Oxide through EELS Measurements and DFT Simulations.
    Pau Torruella, Catalina Coll, Gemma Martín, Lluís López-Conesa, María Vila, Carlos Díaz-Guerra, María Varela, María Luisa Ruiz-González, Javier Piqueras, Francesca Peiró, and Sònia Estradé.
    The Journal of Physical Chemistry C 2017 121 (44), 24809-24815.
    DOI: 10.1021/acs.jpcc.7b06310.

Computational insights into cycloadditions of thioisomünchnones with acetylenes: how does sulfur escape from cycloadducts?

The spontaneous loss of sulfur or isocyanate from transient 7-thia-2-azabicyclo[2.2.1]hept-5-en-3-ones, which are initially formed by 1,3-dipolar cycloadditions of thioisomünchnones with acetylenic dipolarophiles, is the key step in the chemoselective syntheses of pyridin-2-ones or thiophenes. The way by which sulfur is released has been the subject of previous studies pointing to a concerted retro-cheletropic mechanism as a more favorable route than the alternative stepwise pathway. The latter however, is apparently prevalent for elimination of isocyanate. Working with a conformationally-restricted bicyclic thioisomünchnone that undergoes facile cycloaddition with acetylenes, sulfur elimination has now been interrogated by experiment and theoretical calculations at the M06-2X and M11 methods in combination with the 6-311++G(d,p) basis set, which unveil rather a sigmatropic shift via the intermediacy of thiirane species. These results provide new vistas and synthetic opportunities in mesoionic cycloadditions.
 

Fuente de la publicación: 

Assessing stereoelectronic effects in dipolar cycloadditions yielding fused thiazolopyridone rings

Here is reported a combined experimental and computational study on the cycloadditions of bicyclic 1,3-thiazolium-4-olates, derived from thiazolidin-2-thiones, with asymmetrically-substituted acetylenes. These results provide further mechanistic insights into the above dipolar cycloadditions and enable an unequivocal characterization by NMR spectroscopy of regiochemical patterns as previous derivatives had substituents at both C-2 (in the dipole) and C-6 (in products). Accordingly, new dihydrothiazolopyrid-2-ones have been obtained from a thioisomünchnone lacking substitution at C-2. With the aim of assessing the steric hindrance as well as the facial stereoselection induced by a bulky group on the Si face (relative to C-7a) of the mesoionic heterocycle, a chiral thioisomünchnone has also been obtained along with the resulting optically active thiazolopyridones. A computational study of these particular cycloadditions, largely based on a natural bond orbital (NBO) analysis, allowed us to evaluate the influence of substituents on intermolecular steric repulsions, charge transfers, as well as solvent effects.
 

Fuente de la publicación: 

An Updated Review on Marine Anticancer Compounds: The Use of Virtual Screening for the Discovery of Small-Molecule Cancer Drugs

Marine secondary metabolites are a promising source of unexploited drugs that have a wide structural diversity and have shown a variety of biological activities. These compounds are produced in response to the harsh and competitive conditions that occur in the marine environment. Invertebrates are considered to be among the groups with the richest biodiversity. To date, a significant number of marine natural products (MNPs) have been established as antineoplastic drugs. This review gives an overview of MNPs, both in research or clinical stages, from diverse organisms that were reported as being active or potentially active in cancer treatment in the past seventeen years (from January 2000 until April 2017) and describes their putative mechanisms of action. The structural diversity of MNPs is also highlighted and compared with the small-molecule anticancer drugs in clinical use. In addition, this review examines the use of virtual screening for MNP-based drug discovery and reveals that classical approaches for the selection of drug candidates based on ADMET (absorption, distribution, metabolism, excretion, and toxicity) filtering may miss potential anticancer lead compounds. Finally, we introduce a novel and publically accessible chemical library of MNPs for virtual screening purposes.

Fuente de la publicación: 

C−C and C−N Couplings in Reactions of the Benzylidyne-Bridged Complex [Mo2Cp2(μ-CPh)(μ-PCy2)(CO)2] with Small Unsaturated Organics

The ability of the title compound to promote C–C coupling processes has been analyzed by examining its reactions with diazoalkanes, alkynes, and other unsaturated organic molecules. The title compound reacted with N2CPh2 at room temperature to give a mixture of ketenyl complex [Mo2Cp2{μ-κ1:η2-C(Ph)CO}(μ-PCy2)(CO)(κ1-N2CPh2)] and carbyne complex [Mo2Cp2(μ-CPh)(μ-PCy2)(CO)(κ1-N2CPh2)], products which can be converted into each other by addition/removal of CO, respectively. In contrast, denitrogenation took place rapidly in analogous reactions with diazomethane and benzylazide at room temperature, to yield, respectively, the corresponding alkenyl [Mo2Cp2{μ-κ1:η2-C(Ph)CH2}(μ-PCy2)(CO)2] and iminoacyl [Mo2Cp2{μ-C(Ph)NCH2Ph}(μ-PCy2)(CO)2] derivatives, following from selective C–C and C–N couplings. The title compound reacted at 333 K with methyl propiolate to give the corresponding propenylylidene derivative [Mo2Cp2{μ-κ2:η3-CPhCHC(CO2Me)}(μ-PCy2)(CO)2], as a result of selective coupling of the carbyne ligand to the terminal carbon of the alkyne. A related complex could be obtained when using the internal alkyne dimethyl acetylenedicarboxylate.

Fuente de la publicación: 
  • Esther García, Daniel García-Vivó, Sonia Menéndez, and Miguel A. Ruiz. C–C and C–N Couplings in Reactions of the Benzylidyne-Bridged Complex [Mo2Cp2(μ-CPh)(μ-PCy2)(CO)2] with Small Unsaturated Organics. Organometallics 2016 35 (20), 3498-3506 DOI: 10.1021/acs.organomet.6b00552

Looking for inhibitors of the dengue virus NS5 RNA-dependent RNA-polymerase using a molecular docking approach

The dengue virus (DENV) nonstructural protein 5 (NS5) contains both an N-terminal methyltransferase domain and a C-terminal RNA-dependent RNA polymerase domain. Polymerase activity is responsible for viral RNA synthesis by a de novo initiation mechanism and represents an attractive target for antiviral therapy. The incidence of DENV has grown rapidly and it is now estimated that half of the human population is at risk of becoming infected with this virus. Despite this, there are no effective drugs to treat DENV infections. The present in silico study aimed at finding new inhibitors of the NS5 RNA-dependent RNA polymerase of the four serotypes of DENV. We used a chemical library comprising 372,792 nonnucleotide compounds (around 325,319 natural compounds) to perform molecular docking experiments against a binding site of the RNA template tunnel of the virus polymerase. Compounds with high negative free energy variation (ΔG <-10.5 kcal/mol) were selected as putative inhibitors. Additional filters for favorable druggability and good absorption, distribution, metabolism, excretion, and toxicity were applied. Finally, after the screening process was completed, we identified 39 compounds as lead DENV polymerase inhibitor candidates. Potentially, these compounds could act as efficient DENV polymerase inhibitors in vitro and in vivo.

Los miembros de la familia Flaviviridae causan una gran variedad de enfermedades en seres humanos y otras especies animales. Los  Flavivirus pueden transmitirse de los animales a los humanos por especies de vectores artrópodos tales como garrapatas y mosquitos. La familia Flaviviridae incluye cuatro géneros principales, Flavivirus, Pestivirus, Hepacivirus, y Pegivirus, así como algunos no clasificados viruses. El género Flavivirus  tiene un total de 67 virus, varios de los cuales infectan a los humanos, por ejemplo, el virus del dengue (DENV), el virus de la encefalitis japonesa, el virus de la fiebre amarilla, el virus del Nilo Occidental. El virus del dengue supone un grave riesgo para la salud humana, por ejemplo en 2013, causó  de 40 a 58 millones de infecciones sintomáticas, incluyendo 13.586 casos mortales. Sin embargo, a pesar de su enorme impacto en la salud pública en todo el mundo, las terapias antivirales eficaces contra DENV y otros flavivirus no se han desarrollado todavía.

La incidencia de DENV ha crecido rápidamente y ahora se estima que la mitad de la población humana está en riesgo de infectarse con este virus. A pesar de esto, no hay medicamentos eficaces para el tratamiento de infecciones de DENV. El presente estudio está dirigido a la búsqueda de nuevos inhibidores de la ARN polimerasa dependiente de ARN NS5 de los cuatro serotipos de DENV. Se utilizó una biblioteca química que comprende 372,792 compuestos no nucleótidos (alrededor de 325,319 compuestos naturales) para llevar a cabo experimentos de acoplamiento molecular contra un sitio de unión del túnel plantilla de ARN del virus de la polimerasa. Los compuestos con la variación de energía libre negativa alta (ΔG<-10,5 kcal / mol) fueron seleccionados como los inhibidores putativos. Se aplicaron filtros adicionales para una farmacobilidad favorable y buena absorción, distribución, metabolismo, excreción y toxicidad. Finalmente, después se completó el proceso de selección y se identificaron 39 compuestos como candidatos a inhibidores de la polimerasa. Potencialmente, estos compuestos podrían actuar como inhibidores de la polimerasa DENV como eficaces in vitro e in vivo.  Por otro lado, los investigadores de la UMH han creado la web http://docking.umh.es para consultar los datos primarios de los experimentos de acoplamiento moleculares todas las  diferentes proteínas y bibliotecas químicas evaluadas. 

De este modo, de un total de más 325.000 compuestos, se han seleccionado 39 compuestos que se proponen para ser evaluados in vitro e in vivo reduciendo a un 0,012% el número de compuestos interesantes. Estos trabajos de modelado que han permitido evaluar el alto número de compuestos han sido realizados en el supercomputador LUSITANIA II. A partir de este trabajo,  se abre el camino a otros investigadores,  y se expone un conjunto muy limitado de compuestos para ser evaluados in vivo e in vitro y que permitan acercar y posibilitar la creación de una vacuna del virus Dengue. 

Fuente de la publicación: 
  • Vicente Galiano, Pablo Garcia-Valtanen, Vicente Micol, Jose Antonio Encinar. Looking for inhibitors of the dengue virus NS 5 RNA-dependent RNA-polymerase using a molecular docking approach. Drug Design, Development and Therapy. Volume 2016:10 Pages 3163-3181. DOI: https://dx.doi.org/10.2147/DDDT.S117369

Structural essentials for β-N-acetylhexosaminidase inhibition by amides of prolines, pipecolic and azetidine carboxylic acids

This paper explores the computer modelling aided design and synthesis of β-N-acetylhexosaminidase inhibitors along with their applicability to human disease treatment through biological evaluation in both an enzymatic and cellular setting. We investigated the importance of individual stereocenters, variations in structure–activity relationships along with factors influencing cell penetration. To achieve these goals we modified nitrogen heterocycles in terms of ring size, side chains present and ring nitrogen derivatization. By reducing the inhibitor interactions with the active site down to the essentials we were able to determine that besides the established 2S,3R trans-relationship, the presence and stereochemistry of the CH2OH side chain is of crucial importance for activity. In terms of cellular penetration, N-butyl side chains favour cellar uptake, while hydroxy- and carboxy-group bearing sidechains on the ring nitrogen retarded cellular penetration. Furthermore we show an early proof of principle study that β-N-acetylhexosaminidase inhibitors can be applicable to use in a potential anti-invasive anti-cancer strategy.

Fuente de la publicación: 

Extending τ-Lop to model concurrent MPI communications in multicore clusters

Achieving optimal performance of MPI applications on current multi-core architectures, composed of multiple shared communication channels and deep memory hierarchies, is not trivial. Formal analysis using parallel performance models allows one to depict the underlying behavior of the algorithms and their communication complexities, with the aims of estimating their cost and improving their performance.

LogGP model was initially conceived to predict the cost of algorithms in mono-processor clusters based on point-to-point transmissions with network latency and bandwidth based parameters. It remains as the representative model, with multiple extensions for handling high performance networks, covering particular contention cases, channels hierarchies or protocol costs. These very specific branches lead LogGP to partially lose its initial abstract modeling purpose.

More recent lognP represents a point-to-point transmission as a sequence of implicit transfers or data movements. Nevertheless, similar to LogGP, it models an algorithm in a parallel architecture as a sequence of message transmissions, an approach inefficient to model algorithms more advanced than simple tree-based one, as we will show in this work.

In this paper, ττ–Lop model is extended to multi-core clusters and compared to previous models. It demonstrates the ability to predict the cost of advanced algorithms and mechanisms used by mainstream MPI implementations, such as MPICH or Open MPI, with high accuracy. ττ–Lop is based on the concept of concurrent transfers, and applies it to meaningfully represent the behavior of parallel algorithms in complex platforms with hierarchical shared communication channels, taking into account the effects of contention and deployment of processes on the processors. In addition, an exhaustive and reproducible methodology for measuring the parameters of the model is described.

 

Fuente de la publicación: 

Modeling Contention and Mapping E ffects in Multi-core Clusters

Modeling and formal analysis of parallel algorithms contribute to optimize their performance. Modern multi-core are complex machines composed of heterogeneous shared communication channels. Parallel Performance Models estimate the cost and capture the behavior of parallel algorithms through a set of parameters, providing valuable information about the behavior of the algorithm in these platforms. LogGP is a representative model using network related parameters to predict the cost of parallel algorithms as a sequence of point-to-point transmissions. Although extensions have been proposed for covering issues derived from modern platforms complexities as contention and channels hierarchy, such specific extensions are not enough to meaningfully and accurately model more than simple algorithms. τ–Lop is an alternative model that takes as a building block for modeling parallel algorithms the concept of concurrent transfers, that helps to capture algorithms behavior and allows to represent and accurately predict their cost in multi-core clusters. This paper shows the analysis capabilities of τ–Lop through two cases of study involving elaborated MPI collective operations. 

Fuente de la publicación: 

Steric C–N bond activation on the dimeric macrocycle [{P(μ-NR)}_2(μ-NR)]_2

Dimeric cyclophosphazanes [{P(μ-NR)}2(μ-NR)]2 [R = tBu ( 1) and iPr ( 3)] were oxidized with elemental selenium. During these reactions an unexpected C–N bond cleavage and N–H bond formation occurred. Compound 1 produced P4(μ-NtBu)3(μ-NH)3Se4 ( 2) where three tBu groups were lost in the form of isobutylene. In contrast, during the oxidation of the less sterically hindered 3, the resulting product, P4(μ-NiPr)5(μ-NH)Se4 ( 4), showed only one substituent loss. Theoretical studies confirmed the steric nature of the driving force underlying the different outcomes.

Fuente de la publicación: 
  • Shi, Y. X.; Liang, R. Z.; Martin, K. A.; Star, D. G.; Diaz, J.; Li, X. Y.; Ganguly, R.; Garcia, F., Steric C-N bond activation on the dimeric macrocycle [{P(mu-NR)}2(mu-NR)]2. Chem Commun (Camb) 2015, 51 (92), 16468-71. 

Influence of the N−N Coligand: C−C Coupling Instead of Formation of Imidazol-2-yl Complexes at {Mo(η3‑allyl)(CO)2} Fragments. Theoretical and Experimental Studies

New N-methylimidazole (N-MeIm) complexes of the {Mo(η3-allyl)-(CO)2(N−N)} fragment have been prepared, in which the N,N-bidentate chelate ligand is a 2-pyridylimine. The addition of a strong base to the new compounds deprotonates the central CH group of the imidazole ligand and subsequently forms the C−C coupling product that results from the nucleophilic attack to the imine C atom. This reactivity contrasts with that previously found for the analogous 2,2′bipyridine compounds [Mo(η3-allyl)(CO)2-(bipy)(N-RIm)]OTf [N-RIm = N-MeIm, N-mesitylimidazole (N-MesIm, Mes=2,4,6-trimethylphenyl); OTf = trifluoromethanesulfonate) which afforded imidazol-2-yl complexes upon deprotonation. Density Functional Theory (DFT) computations uncover that the reactivity of the imine C atom along with its ability to delocalize electron density are responsible for the new reactivity pattern found for the kind of molybdenum complexes reported herein.

Fuente de la publicación: 

Influence of the N–N Coligand: C–C Coupling Instead of Formation of Imidazol-2-yl Complexes at {Mo(η3-allyl)(CO)2} Fragments. Theoretical and Experimental Studies
Andrea Cebollada, Maialen Espinal Viguri, Julio Pérez, Jesús Díaz, Ramón López, and Lucía Riera
Inorganic Chemistry 2015 54 (6), 2580-2590
DOI: 10.1021/ic502729z

Regioselective Tandem [4 + 1]–[4 + 2] Synthesis of Amino-Substituted Dihydroxanthones and Xanthones

Ana Bornadiego, Jesús Díaz, Carlos F. Marcos.
Regioselective Tandem [4 + 1]–[4 + 2] Synthesis of Amino-Substituted Dihydroxanthones and Xanthones.
Journal of Organic Chemistry. May 2015.
DOI: 10.1021/acs.joc.5b00658

A highly convergent and operationally simple approach to mycotoxin-related 4-amino-substituted 1-hydroxydihydroxanthones is described. The target compounds are obtained in one pot by the multicomponent reaction of 3-carbonylchromones, isocyanides, and nonsymmetric dienophiles. The reaction, which involves a tandem [4 + 1]–[4 + 2] cycloaddition, efficiently affords a variety of both monomeric and dimeric polysubstituted dihydroxanthones structurally similar to bioactive ergochromes. Further aromatization to the corresponding xanthones is readily achieved by treatment with DBU under microwave irradiation.

τ-Lop: Modeling performance of shared memory MPI

Las operaciones colectivas definidas en el estándar MPI de paso de mensajes, para sistemas de múltiples procesadores, se pueden implementar mediante varios algoritmos. El modelado formal del coste de estos algoritmos permite su comparación, además del análisis de su rendimiento de manera independiente de la máquina. 

Los métodos utilizados actualmente derivan de LogP, un modelo concebido para representar el coste de mensajes punto a punto entre nodos monoprocesador en una red de comunicaciones. Sin embargo, los supercomputadores actuales se construyen en base a nodos que integran cada vez más cores accediendo a la jerarquía de memoria, y la comunicación dentro del nodo adquiere relevancia. Las técnicas para comunicar procesos en memoria compartida, como la segmentación de mensajes o las operaciones colectivas no basadas en mensajes punto a punto, son muy diferentes a las utilizadas para comunicar procesos a través de una red, y requieren de nuevos métodos de representación.

Usando como recurso el supercomputador LUSITANIA, el trabajo de estos investigadores profundiza en las razones de la falta de precisión de LogGP y otros modelos más recientes como LognP y m lognP, y propone un nuevo modelo, denominado τ−Lop, cuyo objetivo es modelar de forma precisa y representativa las comunicaciones MPI en memoria compartida. En el estudio se modelan y analizan algunos de los algoritmos utilizados para implementar la operación colectiva MPI broadcast en las bibliotecas MPI más conocidas: MPICH y OpenMPI.

Fuente de la publicación: 

Stepwise Formation of 1,3-Diazolium-4-thiolates by Münchnone Cycloadditions: Promising Candidates for Nonlinear Optics

David Cantillo, Martín Ávalos, Reyes Babiano, Pedro Cintas, José L. Jiménez, Mark E. Light, Juan C. Palacios, and Rocío Porro. Stepwise Formation of 1,3-Diazolium-4-thiolates by Münchnone Cycloadditions: Promising Candidates for Nonlinear Optics. The Journal of Organic Chemistry 2014 79 (9), 4201-4205. DOI: 10.1021/jo500349g

Hydrazones from hydroxy naphthaldehydes. Part 2. Condensations with aromatic N-aminoheterocycles and elucidation of tautomeric structures

R. Fernando Martínez,Martín Ávalos,Reyes Babiano,Pedro Cintas,Mark E. Light,José L. Jiménez,Juan C. Palacios. Hydrazones from hydroxy naphthaldehydes. Part 2. Condensations with aromatic N-aminoheterocycles and elucidation of tautomeric structures. Tetrahedron. Volume 70, Issue 14, 8 April 2014, Pages 2319–2329. http://dx.doi.org/10.1016/j.tet.2014.02.049

Effect of configuration of 2-vinyldiazocarbonyl compounds on their reactivity: experimental and computational study

Supurgibekov, Murat B. and Cantillo, David and Kappe, C. Oliver and Surya Prakash, G. K. and Nikolaev, Valerij A. Effect of configuration of 2-vinyldiazocarbonyl compounds on their reactivity: experimental and computational study. Org. Biomol. Chem. Volume 12, January 2014, Pages 682-689. http://dx.doi.org/10.1039/C3OB42102C

Testbed para el análisis del impacto de la movilidad en redes de acceso

Javier Carmona-Murillo, David Cortés-Polo, Pedro Rodríguez-Cubero, Francisco-Javier Rodríguez-Pérez, José-Luis González-Sánchez. Testbed para el análisis del impacto de la movilidad en redes de acceso. Actas de las Jornadas de Ingeniería Telemática 2013 (JITEL 2013), pp. 357-363. Granada, 28-30 de Octubre de 2013. ISBN-10: 84-616-5597-4. ISBN-13: 978-84-616-5597-7.

Aqueous thermal desorption as an effective way to regenerate spent activated carbons

B. Ledesma, S. Román, E. Sabio, A. Álvarez-Murillo, Aqueous thermal desorption as an effective way to regenerate spent activated carbons, The Journal of Supercritical Fluids, Volume 85, January 2014, Pages 24-30, ISSN 0896-8446, http://dx.doi.org/10.1016/j.supflu.2013.10.017

In Situ Generation of Diimide from Hydrazine and Oxygen: Continuous-Flow Transfer Hydrogenation of Olefins

Pieber, B., Martinez, S. T., Cantillo, D. and Kappe, C. O. (2013), In Situ Generation of Diimide from Hydrazine and Oxygen: Continuous-Flow Transfer Hydrogenation of Olefins . Angew. Chem. Int. Ed., 52: 10241–10244. doi: 10.1002/anie.201303528

Computing Ground-Wave Electric Field at MF Band via FDTD Method

F. T. Pachón-García, J. M. Paniagua-Sánchez, M. Rufo-Pérez, and A. Jiménez-Barco. Computing Ground-Wave Electric Field at MF Band via FDTD Method. Progress In Electromagnetics Research Symposium. PIERS Proceedings, Stockholm, Sweden, August 12-15, 2013. pp. 300-304. ISSN: 1559-9450, ISBN: 978-1-934142-26-4.

On the Fischer Indole Synthesis of 7‐Ethyltryptophol--Mechanistic and Process Intensification Studies under Continuous Flow Conditions

Bernhard Gutmann, Michael Gottsponer, Petteri Elsner, David Cantillo, Dominique M. Roberge and C. Oliver Kappe. On the Fischer Indole Synthesis of 7‐Ethyltryptophol--Mechanistic and Process Intensification Studies under Continuous Flow Conditions. Organic Process Research & Development, 2013, 17 (2), pp 294–302. DOI: 10.1021/op300363s

An Experimental and Computational Assessment of Acid-Catalyzed Azide-Nitrile Cycloadditions

David Cantillo, Bernhard Gutmann, and C. Oliver Kappe. An Experimental and Computational Assessment of Acid-Catalyzed Azide-Nitrile Cycloadditions. The Journal of Organic Chemistry. Noviembre, 2012. DOI: 10.1021/jo3022742

Fast Surface Integral Equation Formulations for Large-Scale Conductors, Metamaterials, and Plasmonic Problems

J. M. Taboada, M. G. Araújo, J. Rivero , L. Landesa, and F. Obelleiro. Fast Surface Integral Equation Formulations for Large-Scale Conductors, Metamaterials, and Plasmonic Problems. International Conference on Electromagnetics in Advanced Applications (ICEAA 2012), Cape Town, South Africa, September 2-7, 2012.

Optimization of invisibility cloaks by surface integral equation method

J. M. Taboada, J. Rivero, L. Landesa, M. G. Araújo, and F. Obelleiro. Optimization of invisibility cloaks by surface integral equation method. International Conference on Electromagnetics in Advanced Applications (ICEAA 2012), Cape Town, South Africa, September 2-7, 2012. Ponencia invitada.

Can electromagnetic fields influence the structure and enzymatic digest of proteins? A critical evaluation of microwave-assisted proteomics protocols

Markus Damm, Christoph Nusshold, David Cantillo, Gerald N. Rechberger, Karl Gruber, Wolfgang Sattler, C. Oliver Kappe. Can electromagnetic fields influence the structure and enzymatic digest of proteins? A critical evaluation of microwave-assisted proteomics protocols. Journal of Proteomics. 2012. 1874-3919. doi: 10.1016/j.jprot.2012.07.043

Synthesis from d-Altrose of (5R,6R,7R,8S)-5,7-Dihydroxy-8-hydroxymethylconidine and 2,4-Dideoxy-2,4-imino-d-glucitol, Azetidine Analogues of Swainsonine and 1,4-Dideoxy-1,4-imino-d-mannitol

Noelia Araújo, Sarah F. Jenkinson, R. Fernando Martínez, Andreas F. G. Glawar, Mark R. Wormald, Terry D. Butters, Shinpei Nakagawa, Isao Adachi, Atsushi Kato, Akihide Yoshihara, Kazuya Akimitsu, Ken Izumori, and George W. J. Fleet. Synthesis from d-altrose of (5R,6R,7R,8S)-5,7-dihydroxy-8-hydroxymethylconidine and 2,4-dideoxy-2,4-imino-d-glucitol, azetidine analogues of swainsonine and 1,4-dideoxy-1,4-imino-d-mannitol, Org. Lett., 2012, 14, 4174–4177. doi: 10.1021/ol301844n

On the Prebiotic Synthesis of D-Sugars Catalyzed by L-Peptides: Assessments from First-Principles Calculations

Cantillo, D., Ávalos, M., Babiano, R., Cintas, P., Jiménez, J. L. and Palacios, J. C. (2012), On the Prebiotic Synthesis of D-Sugars Catalyzed by L-Peptides: Assessments from First-Principles Calculations. Chem. Eur. J., 18: 8795–8799. doi: 10.1002/chem.201200466

Flash Flow Pyrolysis: Mimicking Flash Vacuum Pyrolysis in a High-Temperature/High-Pressure Liquid-Phase Microreactor Environment

David Cantillo, Hassan Sheibani, and C. Oliver Kappe. Christian Doppler Laboratory for Microwave Chemistry (CDLMC) and Institute of Chemistry, Karl-Franzens-University Graz, Heinrichstrasse 28, A-8010 Graz, Austria: Flash Flow Pyrolysis: Mimicking Flash Vacuum Pyrolysis in a High-Temperature/High-Pressure Liquid-Phase Microreactor Environment. The Journal of Organic Chemistry 77 (5), pp 2463–2473. Febrero de 2012.

Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology

Francisco F. García-Prieto, Ignacio Fdez. Galván, Manuel A. Aguilar, M. Elena Martín: Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology. The Journal of Chemical Physics 135, 194502. Noviembre de 2011.

Solvent Effects on the Radiative and Nonradiative Decay of a Model of the Rhodopsin Chromophore

Aurora Muñoz-Losa, M. Elena Martín, Ignacio Fdez. Galván, M. Luz Sánchez, Manuel A. Aguilar: Solvent Effects on the Radiative and Nonradiative Decay of a Model of the Rhodopsin Chromophore. Journal of Chemical Theory and Computation. Noviembre de 2011.

Theoretical study of the role of solvent Stark effect in electron transitions

M. Elena Martín, M. Luz Sánchez, José C. Corchado, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Francisco J. Olivares del Valle, Manuel A. Aguilar: Theoretical study of the role of solvent Stark effect in electron transitions. Theoretical Chemistry Accounts. Octubre de 2011, 128, 783-793.

Tautomerism in Schiff bases. The cases of 2-hydroxy-1-naphthaldehyde and 1-hydroxy-2-naphthaldehyde investigated in solution and the solid state

R. Fernando Martínez, Martín Ávalos, Reyes Babiano, Pedro Cintas, José L. Jiménez, Mark E. Light and Juan C. Palacios: Tautomerism in Schiff bases. The cases of 2-hydroxy-1-naphthaldehyde and 1-hydroxy-2-naphthaldehyde investigated in solution and the solid state. Organic & Biomolecular Chemistry. Septiembre de 2011, 9, 8268–8275.

On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale

David Cantillo, Martín Ávalos, Reyes Babiano, Pedro Cintas, José L. Jiménez and Juan C. Palacios: On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale. Organic and Biomolecular Chemistry. Agosto de 2011, 7638–7642.

Mechanistic Insights on the Ruthenium-Catalyzed Hydrogenation of Amides – C–N vs. C–O Cleavage

David Cantillo: Mechanistic Insights on the Ruthenium-Catalyzed Hydrogenation of Amides – C–N vs. C–O Cleavage. European Journal of Inorganic Chemistry. Mayo de 2011, 3008-3013.

Schiff Bases from TRIS and ortho-Hydroxyarenecarbaldehydes: Structures and Tautomeric Equilibria in the Solid State and in Solution

Fernando Martínez, Martín Ávalos, Reyes Babiano, Pedro Cintas, José L. Jiménez, Mark E. Light, Juan C. Palacios: Schiff Bases from TRIS and ortho-Hydroxyarenecarbaldehydes: Structures and Tautomeric Equilibria in the Solid State and in Solution. European Journal of Organic Chemistry. Mayo de 2011, 3137-3145.

Solvent Effects on the Structure and Spectroscopy of the Emitting States of 1-Phenylpyrrole

Ignacio Fdez. Galván, M. Elena Martín, Aurora Muñoz-Losa, M. Luz Sánchez, Manuel A. Aguilar: Solvent Effects on the Structure and Spectroscopy of the Emitting States of 1-Phenylpyrrole. Journal of Chemical Theory and Computation, Abril de 2011, 7, 1850–1857.

Hydrazones from hydroxy naphthaldehydes and N-aminoheterocycles: Structure and stereodynamics

R. Fernando Martínez, Martín Ávalos, Reyes Babiano, Pedro Cintas, Mark E. Light, José L. Jiménez, Juan C. Palacios, Esther M.S. Pérez, Vicenta Rastrojo: Hydrazones from hydroxy naphthaldehydes and N-aminoheterocycles: Structure and stereodynamics. Tetrahedron. Marzo de 2011, 67, 2025-2034.

Mechanistic Insights on Azide−Nitrile Cycloadditions: On the Dialkyltin Oxide−Trimethylsilyl Azide Route and a New Vilsmeier−Haack-Type Organocatalyst

David Cantillo, Bernhard Gutmann, and C. Oliver Kappe: Mechanistic Insights on Azide−Nitrile Cycloadditions: On the Dialkyltin Oxide−Trimethylsilyl Azide Route and a New Vilsmeier−Haack-Type Organocatalyst. The Journal of Organic Chemistry. 7 Marzo, 2011.

A Unified Mechanistic View on the Morita-Baylis-Hillman Reaction: Computational and Experimental Investigations

David Cantillo, C. Oliver Kappe: "A Unified Mechanistic View on the Morita-Baylis-Hillman Reaction: Computational and Experimental Investigations". The Journal of Organic Chemistry. 22 Octubre, 2010.